ChemSpider 2D Image | (4a'S,16a'R)-1-Benzoyl-2'-isopropyl-7'-methyldecahydro-1'H-spiro[piperidine-4,11'-pyrido[3,4-k][1,4,8]triazacyclotetradecine]-6',9',13'(2'H,10'H,12'H)-trione | C29H43N5O4

(4a'S,16a'R)-1-Benzoyl-2'-isopropyl-7'-methyldecahydro-1'H-spiro[piperidine-4,11'-pyrido[3,4-k][1,4,8]triazacyclotetradecine]-6',9',13'(2'H,10'H,12'H)-trione

  • Molecular FormulaC29H43N5O4
  • Average mass525.683 Da
  • Monoisotopic mass525.331482 Da
  • ChemSpider ID90615226

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(4a'S,16a'R)-1-Benzoyl-2'-isopropyl-7'-methyldecahydro-1'H-spiro[piperidine-4,11'-pyrido[3,4-k][1,4,8]triazacyclotetradecine]-6',9',13'(2'H,10'H,12'H)-trione [ACD/IUPAC Name]
Spiro[piperidine-4,11'(1'H)-pyrido[3,4-k][1,4,8]triazacyclotetradecine]-6',9',13'(10'H,12'H)-trione, 1-benzoyldodecahydro-7'-methyl-2'-(1-methylethyl)-, (4a'S,16a'R)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 801.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.5±3.0 kJ/mol
Flash Point: 438.4±34.3 °C
Index of Refraction: 1.594
Molar Refractivity: 146.5±0.4 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.78
ACD/LogD (pH 5.5): -2.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 58.1±0.5 10-24cm3
Surface Tension: 56.3±5.0 dyne/cm
Molar Volume: 431.9±5.0 cm3

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